7-Fluoro-N,N-dimethylbenzo[c][1,2,5]oxadiazole-4-sulfonamide

Introduction

CAS No. :	98358-90-8	MDL No. :	MFCD00143356
Formula :	C8H8FN3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZWANFXENNWOOR-UHFFFAOYSA-N
M.W :	245.23	Pubchem ID :	126917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.56
TPSA :	84.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.98 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	4.11 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.335 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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